Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2and NOxfrom flue gases

Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks

(2014) Li-Chiang Lin et al.   Journal of Chemical Theory and Computation

Computational screening of porous carbons, zeolites, and metal organic frameworks for desulfurization and decarburization of biogas, natural gas, and flue gas

(2013) Xuan Peng et al.   AICHE JOURNAL

Adsorption equilibrium for sulfur dioxide, nitric oxide, carbon dioxide, nitrogen on 13X and 5A zeolites

(2012) Hua Deng et al.   CHEMICAL ENGINEERING JOURNAL

Introduction to Metal–Organic Frameworks

(2012) Hong-Cai Zhou et al.   CHEMICAL REVIEWS

Evaluation of the Impact of H2O, O2, and SO2 on Postcombustion CO2 Capture in Metal–Organic Frameworks

(2012) Jiamei Yu et al.   LANGMUIR

Ab initio carbon capture in open-site metal–organic frameworks

(2012) Allison L. Dzubak et al.   Nature Chemistry

In silico screening of carbon-capture materials

(2012) Li-Chiang Lin et al.   NATURE MATERIALS

Evaluating metal–organic frameworks for post-combustion carbon dioxide capture via temperature swing adsorption

(2011) Jarad A. Mason et al.   Energy & Environmental Science

Metal−Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture

(2011) Zoey R. Herm et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

In silico screening of metal–organic frameworks in separation applications

(2011) Rajamani Krishna et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tuning the Topology and Functionality of Metal−Organic Frameworks by Ligand Design

(2010) Dan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Carbon Dioxide Capture: Prospects for New Materials

(2010) Deanna M. D'Alessandro et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

MOF-74 building unit has a direct impact on toxic gas adsorption

(2010) T. Grant Glover et al.   CHEMICAL ENGINEERING SCIENCE

Adsorption of CO2, CH4, N2O, and N2on MOF-5, MOF-177, and Zeolite 5A

(2010) Dipendu Saha et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Atomistic Simulations for Adsorption, Diffusion, and Separation of Gas Mixtures in Zeolite Imidazolate Frameworks

(2010) Seda Keskin   Journal of Physical Chemistry C

A General Approach for Estimating Framework Charges in Metal−Organic Frameworks

(2010) Qing Xu et al.   Journal of Physical Chemistry C

Tuning MOF CO2Adsorption Properties via Cation Exchange

(2010) Jihyun An et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Study on the Influences of Framework Charges on CO2Uptake in Metal−Organic Frameworks

(2009) Chengcheng Zheng et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Enhancement of CO2/N2 selectivity in a metal-organic framework by cavity modification

(2009) Youn-Sang Bae et al.   JOURNAL OF MATERIALS CHEMISTRY

Adsorption Sites of Hydrogen in Zeolitic Imidazolate Frameworks

(2009) Min Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Unprecedentedly High Selective Adsorption of Gas Mixtures inrhoZeolite-like Metal−Organic Framework: A Molecular Simulation Study

(2009) Ravichandar Babarao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Screening of Metal−Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach

(2009) A. Özgür Yazaydın et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comparative Molecular Simulation Study of CO2/N2and CH4/N2Separation in Zeolites and Metal−Organic Frameworks

(2009) Bei Liu et al.   LANGMUIR

Quasi-Elastic Neutron Scattering and Molecular Dynamics Study of Methane Diffusion in Metal Organic Frameworks MIL-47(V) and MIL-53(Cr)

(2008) Nilton Rosenbach et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

(2008) Berend Smit et al.   CHEMICAL REVIEWS

Metal Organic Framework Adsorbent for Biogas Upgrading

(2008) Simone Cavenati et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Thermodynamic Behavior of the CO2+ NO2/N2O4Mixture: A Monte Carlo Simulation Study

(2008) Emeric Bourasseau et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational Study of CO2Storage in Metal−Organic Frameworks

(2008) Qingyuan Yang et al.   Journal of Physical Chemistry C

Effect of Open Metal Sites on Adsorption of Polar and Nonpolar Molecules in Metal−Organic Framework Cu-BTC

(2008) Jagadeswara R. Karra et al.   LANGMUIR

Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks

(2008) Ana Martín-Calvo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High-Throughput Synthesis of Zeolitic Imidazolate Frameworks and Application to CO2Capture

(2008) Rahul Banerjee et al.   SCIENCE

Understanding Inflections and Steps in Carbon Dioxide Adsorption Isotherms in Metal-Organic Frameworks

(2007) Krista S. Walton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY